[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H28FNO4 — CID 139472858

IUPAC[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1cc(F)ccc1[C@H](C)[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28FNO4/c1-11-10-15(20)8-9-16(11)12(2)14(4)24-17(22)13(3)21-18(23)25-19(5,6)7/h8-10,12-14H,1-7H3,(H,21,23)/t12-,13+,14+/m1/s1
InChIKeyQYENZFILOIKPPZ-RDBSUJKOSA-N
MW353.43 g/mol
LogP4.08
Rot. Bonds5

About [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 139472858) has the molecular formula C19H28FNO4 and a molecular weight of 353.43 g/mol. Its IUPAC name is [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID139472858
Molecular FormulaC19H28FNO4
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1cc(F)ccc1[C@H](C)[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28FNO4/c1-11-10-15(20)8-9-16(11)12(2)14(4)24-17(22)13(3)21-18(23)25-19(5,6)7/h8-10,12-14H,1-7H3,(H,21,23)/t12-,13+,14+/m1/s1
InChIKeyQYENZFILOIKPPZ-RDBSUJKOSA-N
XLogP4.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139473068
[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 139472872
[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-aminopropanoate
CID 139472869
[(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121463718
[(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462070
[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-aminoacetate
CID 139473009
[(2R)-1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162769122
[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444945
tert-butyl (2R)-2-[(5-fluoro-2-methylbenzoyl)amino]propanoate
CID 81003388
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
CID 58180376

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 139472858) is [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1cc(F)ccc1[C@H](C)[C@H](C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QYENZFILOIKPPZ-RDBSUJKOSA-N. The full InChI is InChI=1S/C19H28FNO4/c1-11-10-15(20)8-9-16(11)12(2)14(4)24-17(22)13(3)21-18(23)25-19(5,6)7/h8-10,12-14H,1-7H3,(H,21,23)/t12-,13+,14+/m1/s1.
What are the key properties of [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 353.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 139472858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).